Investigation of Compositional Effects on the Self-Assembly Behavior of Methacrylate-Based Polymers

Abstract

In this thesis, we investigate the aggregation behavior of methacrylate-based polymers (PEO-b-PMMA) by employing a coarse-grained methodology to access relevant time and length scales in molecular dynamics simulations. To gain an understanding of the aggregation behavior, we obtain mean aggregation numbers as well as the critical micelle concentrations (CMC) of the co-polymer system under different conditions. We first look at the effect that different total concentrations has on the aforementioned quantities, as well as the effect of varying the hydrophobicity of the chain. Finally, we also consider the effect of polymer blockiness on the aggregation behavior. While prior studies have investigated CMCs and aggregation behavior before, there has been little work in applying such analysis to methacrylate-based polymer systems; this fact, coupled with the potential of methacrylate-based materials in numerous novel applications serves as motivation for this work. The findings of this study give greater insight into the aggregation behavior of methacrylate-based polymers and may aid in future development of novel materials.